CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02036 (2289)

Formula C₁₀H₁₀N₂O₃S

MW 238.26

InChIKey UKDWCJNGBPZOBU-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 1.5238

PSA 103.73

MR 61.8349

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.91825

PM7_Total_Energy_ev -2797.65674

PM7_Electronic_Energy_ev -16379.02094

PM7_Dipole_Debye 5.88056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 238.44

PM7_COSMO_Volue_cubic_ang 255.8

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -5.0215

PM7_Electronigativity_ev 5.0215

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 3.168169650709888

OPENEYE_Name 2-[(2~{R})-3-oxo-4~{H}-1,4-benzothiazin-2-yl]ethanehydroxamic acid

SMILES c1ccc2c(c1)NC(=O)C(S2)CC(=O)NO

Canonical_SMILES ONC(=O)C[C@H]1Sc2ccccc2NC1=O

InChI 1/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,10,5,6,9,8,7,11,12,14,13,15,16/F:m/rA:26cCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8s9;s5s7;s8;d7;d8;s12;s6s9;s1;s2;s3;s4;s9;s10;s10;s11;s12;s15;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4748,.0023,0;4.4141,3.592,0;3.4735,1.0079,0;4.0721,2.6524,0;2.6038,-.4989,0;3.7713,4.3581,0;4.3408,-.4978,0;5.3989,3.7657,0;4.1134,5.2978,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.966,.9214,0;4.5419,2.4813,0;3.6022,2.8234,0;2.6038,-.9989,0;3.2789,4.2713,0;3.792,5.6808,0;

Duplicates DB02036

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02036.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02036.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02036.sdf

Formula	C₁₀H₁₀N₂O₃S
MW	238.26
InChIKey	UKDWCJNGBPZOBU-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	1.5238
PSA	103.73
MR	61.8349
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.91825
PM7_Total_Energy_ev	-2797.65674
PM7_Electronic_Energy_ev	-16379.02094
PM7_Dipole_Debye	5.88056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	238.44
PM7_COSMO_Volue_cubic_ang	255.8
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-5.0215
PM7_Electronigativity_ev	5.0215
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	3.168169650709888
OPENEYE_Name	2-[(2~{R})-3-oxo-4~{H}-1,4-benzothiazin-2-yl]ethanehydroxamic acid
SMILES	c1ccc2c(c1)NC(=O)C(S2)CC(=O)NO
Canonical_SMILES	ONC(=O)C[C@H]1Sc2ccccc2NC1=O
InChI	1/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,10,5,6,9,8,7,11,12,14,13,15,16/F:m/rA:26cCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8s9;s5s7;s8;d7;d8;s12;s6s9;s1;s2;s3;s4;s9;s10;s10;s11;s12;s15;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4748,.0023,0;4.4141,3.592,0;3.4735,1.0079,0;4.0721,2.6524,0;2.6038,-.4989,0;3.7713,4.3581,0;4.3408,-.4978,0;5.3989,3.7657,0;4.1134,5.2978,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.966,.9214,0;4.5419,2.4813,0;3.6022,2.8234,0;2.6038,-.9989,0;3.2789,4.2713,0;3.792,5.6808,0;
Duplicates	DB02036
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02036.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02036.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02036.sdf